2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C25H22Cl2N4OS — CID 42741839

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N4OS/c26-20-12-11-19(22(27)16-20)13-14-28-24(32)17-33-25-30-29-23(15-18-7-3-1-4-8-18)31(25)21-9-5-2-6-10-21/h1-12,16H,13-15,17H2,(H,28,32)
InChIKeyOMWHOCUNWXMNLD-UHFFFAOYSA-N
MW497.45 g/mol
LogP5.62
Rot. Bonds9

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 42741839) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID42741839
Molecular FormulaC25H22Cl2N4OS
Molecular Weight497.45 g/mol
Exact Mass496.09
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N4OS/c26-20-12-11-19(22(27)16-20)13-14-28-24(32)17-33-25-30-29-23(15-18-7-3-1-4-8-18)31(25)21-9-5-2-6-10-21/h1-12,16H,13-15,17H2,(H,28,32)
InChIKeyOMWHOCUNWXMNLD-UHFFFAOYSA-N
XLogP5.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16513920
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 42741839) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is OMWHOCUNWXMNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c26-20-12-11-19(22(27)16-20)13-14-28-24(32)17-33-25-30-29-23(15-18-7-3-1-4-8-18)31(25)21-9-5-2-6-10-21/h1-12,16H,13-15,17H2,(H,28,32).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 497.45 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 42741839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).